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首页> 美国卫生研究院文献>Heliyon >Experimental and theoretical spectroscopic (FT-IR FT-Raman UV-VIS) analysis natural bonding orbitals and molecular docking studies on 2-bromo-6-methoxynaphthalene: A potential anti-cancer drug
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Experimental and theoretical spectroscopic (FT-IR FT-Raman UV-VIS) analysis natural bonding orbitals and molecular docking studies on 2-bromo-6-methoxynaphthalene: A potential anti-cancer drug

机译：实验和理论光谱（FT-IRFT-RamanUV-Vis）分析天然粘合轨道和2-溴-6-甲氧基萘的分子对接研究：潜在的抗癌药物

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The vibrational, electronic and charge transfer studies on 2-bromo-6-methoxynaphthalene (2BMN) were done using DFT method with B3LYP/6-311++G(d,p) theory using GAUSSIAN 09W software. Theoretical and experimental investigations on FT-IR and FT Raman were executed on 2BMN. The calculated vibrational wavenumbers were scaled using suitable scaling factors and vibrational assignments were done to all modes of vibrations using Potential Energy Distribution (PED). Frontier Molecular Orbitals were calculated using TD-DFT method and the HOMO-LUMO energy gap was also obtained. Other electronic properties and global parameters for 2BMN were found using the HOMO-LUMO energy values. An energy gap of 4.208 eV shows the stability of the molecule. The reactive sites were predicted using Molecular Electrostatic Potential (MEP), Electron Localization Function (ELF) and Fukui calculations. Hence all electrophilic sites and nucleophilic areas of the molecule were determined. The delocalization of electron density was studied using NBO calculations. The intramolecular transitions and stability of structure were explained using in detail using the former. As the compound satisfies drug-like properties and has a softness value (indicating its less toxic nature), it may be used as a pharmaceutical product. Molecular docking studies were made and the protein-ligand binding properties were discussed. It was found out that title compound exhibits anti-cancer activities. The low binding energy predicts that the compound may be modified as a drug for treating Cancer.
机译：上的2-溴-6-甲氧基萘（2BMN）振动，电子和电荷转移研究使用DFT方法使用GAUSSIAN 09W软件B3LYP / 6-311 ++ G（d，p）的理论来完成。在FT-IR和FT拉曼理论和实验研究都在2BMN执行。所计算出的振动波数，使用合适的缩放因子缩放的和振动的分配都是为使用势能的分布（PED）的振动的所有模式。前沿分子轨道使用TD-DFT法计算和也被获得的HOMO-LUMO能隙。使用HOMO-LUMO能量值等电子特性和2BMN全局参数被发现了。 4.208伏特的能隙示出了分子的稳定性。反应活性部位用分子的静电势（MEP），电子定位功能（ELF）和福井计算预测。因此，分子的所有电子部位和亲核领域进行了测定。使用NBO计算电子密度的离域进行了研究。使用详细使用前者的分子转变和结构的稳定性进行了解释。作为化合物满足药物样性质，并且具有柔软性的值（指示它的毒性较低的性质）时，它可以用作药物产品。分子对接研究作了并讨论蛋白质 - 配体结合特性。有人发现，标题化合物具有抗癌活性。低结合能预测，化合物可以被修改为用于治疗癌症的药物。

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